Monomers

Phosphonic acid, (1-bromoethenyl)-, diethyl ester

Identifiers

IUPAC name
1-bromo-1-diethoxyphosphorylethene
InchI
InChI=1S/C6H12BrO3P/c1-4-9-11(8,6(3)7)10-5-2/h3-5H2,1-2H3
InchI Key
SQMBBBWHQORDNI-UHFFFAOYSA-N
SMILES
CCOP(=O)(C(=C)Br)OCC
Canonical SMILES
CCOP(=O)(C(=C)Br)OCC
Isomeric SMILES
CCOP(=O)(C(=C)Br)OCC
Resources
cid=

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C6H12BrO3P
Heavy Atom Count
11
Molecular Weight
243.037
Exact Molecular Weight
241.9707
Valence Electrons
66
Radical Electrons
0
tPSA
35.53
MolLogP
3.1186
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0

MOL File


     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.5555   -1.2645    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -0.2375    0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -0.8273    0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.1713    0.3223 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5689    0.4983    1.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.6026   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    2.8037   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    1.4734   -2.4560 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.7624   -0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.4266    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -1.2781   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068   -0.9648   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857   -1.5016    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106   -2.1870   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749    0.6120    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    0.0673   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    3.6959   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.9298    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.5943    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    0.6392   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875   -1.1016   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5813   -0.9932   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -2.3548   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  7 17  1  0
  7 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
 11 22  1  0
 11 23  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers